(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one

C20H20O3 — CID 24890309

IUPAC(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one
SMILESCOc1ccc(/C=C2/C(=O)c3ccccc3C2(C)C)cc1OC
InChIInChI=1S/C20H20O3/c1-20(2)15-8-6-5-7-14(15)19(21)16(20)11-13-9-10-17(22-3)18(12-13)23-4/h5-12H,1-4H3/b16-11-
InChIKeyJWGCHKOVAKTYSM-WJDWOHSUSA-N
MW308.38 g/mol
LogP4.26
Rot. Bonds3

About (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one

(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one (PubChem CID 24890309) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one
PubChem CID24890309
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one
SMILESCOc1ccc(/C=C2/C(=O)c3ccccc3C2(C)C)cc1OC
InChIInChI=1S/C20H20O3/c1-20(2)15-8-6-5-7-14(15)19(21)16(20)11-13-9-10-17(22-3)18(12-13)23-4/h5-12H,1-4H3/b16-11-
InChIKeyJWGCHKOVAKTYSM-WJDWOHSUSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
2,3-dimethoxy-9,9-dimethylfluorene
CID 134997139
(1E)-1-[(3,4-dimethoxyphenyl)methylidene]indene
CID 5468268
3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 54094400
3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
CID 155654046
(2R,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazolidin-5-one
CID 92857050
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2189796
10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one
CID 12516081
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 37346306
CID 102068140
CID 102068140
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5096301

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one?
The IUPAC name of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one (CID 24890309) is (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one.
What is the SMILES notation for (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one?
The canonical SMILES for (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one is COc1ccc(/C=C2/C(=O)c3ccccc3C2(C)C)cc1OC.
What is the InChIKey of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one?
The InChIKey is JWGCHKOVAKTYSM-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H20O3/c1-20(2)15-8-6-5-7-14(15)19(21)16(20)11-13-9-10-17(22-3)18(12-13)23-4/h5-12H,1-4H3/b16-11-.
What are the key properties of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one?
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one has a molecular weight of 308.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one is sourced from PubChem (CID 24890309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).